# HG changeset patch # User bgruening # Date 1446391552 18000 # Node ID a2ba3431eca465686cf0039b905d069694ff15ef # Parent ee02ddefe21b09a35ebf77bd381c66d0f1307bc1 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/chemfp commit a44c0a13283e873a740eabcad04f021208290dfe-dirty diff -r ee02ddefe21b -r a2ba3431eca4 chemfp_clustering/butina_clustering.xml --- a/chemfp_clustering/butina_clustering.xml Tue Jul 23 14:53:36 2013 +0200 +++ b/chemfp_clustering/butina_clustering.xml Sun Nov 01 10:25:52 2015 -0500 @@ -5,11 +5,13 @@ openbabel - butina_clustering.py - -i $infile - -t $threshold - -o $outfile + @@ -26,6 +28,7 @@ + + => 0 false singletons - => + => 1 clusters 55091849 has 12 other members @@ -91,6 +94,7 @@ .. _chemfp: http://chemfp.com/ +]]> diff -r ee02ddefe21b -r a2ba3431eca4 chemfp_clustering/nxn_clustering.xml --- a/chemfp_clustering/nxn_clustering.xml Tue Jul 23 14:53:36 2013 +0200 +++ b/chemfp_clustering/nxn_clustering.xml Sun Nov 01 10:25:52 2015 -0500 @@ -8,6 +8,7 @@ openbabel + @@ -53,6 +55,7 @@ + diff -r ee02ddefe21b -r a2ba3431eca4 chemfp_mol2fps/mol2fps.xml --- a/chemfp_mol2fps/mol2fps.xml Tue Jul 23 14:53:36 2013 +0200 +++ b/chemfp_mol2fps/mol2fps.xml Sun Nov 01 10:25:52 2015 -0500 @@ -7,6 +7,7 @@ openbabel +&1 + --errors report 2>&1 +]]> @@ -165,6 +167,7 @@ +PUBCHEM_COMPOUND_CID< 28434379 - > <PUBCHEM_COMPOUND_CANONICALIZED> + > 1 - > <PUBCHEM_CACTVS_COMPLEXITY> + > 280 - > <PUBCHEM_CACTVS_HBOND_ACCEPTOR> + > 2 - > <PUBCHEM_CACTVS_HBOND_DONOR> + > 2 - > <PUBCHEM_CACTVS_ROTATABLE_BOND> + > 2 - > <PUBCHEM_CACTVS_SUBSKEYS> + > AAADceBzIAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB8AAAHgAQCAAACCjhlwYx0LdMEgCgASZiZASCgC0hEqAJ2CA4dJiKeKLA2dGUJAhokALYyCcQAAAAAACAAAQAACAAAQAACAAAQAAAAAAAAA== - > + > - type : FP2 @@ -259,10 +262,10 @@ **Cite** -| `Open Babel`_ -| RDKit_ project +| `Open Babel`_ +| RDKit_ project | chemfp_ project. -| +| | N M O'Boyle, M Banck, C A James, C Morley, T Vandermeersch and G R Hutchison. `Open Babel: An open chemical toolbox.`_ .. _`Open Babel: An open chemical toolbox.`: http://www.jcheminf.com/content/3/1/33 @@ -272,5 +275,6 @@ .. _`Open Babel`: http://openbabel.org/ +]]> diff -r ee02ddefe21b -r a2ba3431eca4 chemfp_sdf2fps/sdf2fps.xml --- a/chemfp_sdf2fps/sdf2fps.xml Tue Jul 23 14:53:36 2013 +0200 +++ b/chemfp_sdf2fps/sdf2fps.xml Sun Nov 01 10:25:52 2015 -0500 @@ -6,7 +6,9 @@ openbabel + "${outfile}" +]]> @@ -17,6 +19,7 @@ +PUBCHEM_COMPOUND_CID< 28434379 - > <PUBCHEM_COMPOUND_CANONICALIZED> + > 1 - > <PUBCHEM_CACTVS_COMPLEXITY> + > 280 - > <PUBCHEM_CACTVS_HBOND_ACCEPTOR> + > 2 - > <PUBCHEM_CACTVS_HBOND_DONOR> + > 2 - > <PUBCHEM_CACTVS_ROTATABLE_BOND> + > 2 - > <PUBCHEM_CACTVS_SUBSKEYS> + > AAADceBzIAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB8AAAHgAQCAAACCjhlwYx0LdMEgCgASZiZASCgC0hEqAJ2CA4dJiKeKLA2dGUJAhokALYyCcQAAAAAACAAAQAACAAAQAACAAAQAAAAAAAAA== - > + > ----- @@ -111,5 +114,6 @@ .. _chemfp: http://chemfp.com/ +]]> diff -r ee02ddefe21b -r a2ba3431eca4 repository_dependencies.xml --- a/repository_dependencies.xml Tue Jul 23 14:53:36 2013 +0200 +++ b/repository_dependencies.xml Sun Nov 01 10:25:52 2015 -0500 @@ -1,4 +1,4 @@ - + - - \ No newline at end of file + + diff -r ee02ddefe21b -r a2ba3431eca4 static/images/NxN_clustering.png Binary file static/images/NxN_clustering.png has changed diff -r ee02ddefe21b -r a2ba3431eca4 static/images/NxN_clustering.svg --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/static/images/NxN_clustering.svg Sun Nov 01 10:25:52 2015 -0500 @@ -0,0 +1,2275 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + diff -r ee02ddefe21b -r a2ba3431eca4 tool_dependencies.xml --- a/tool_dependencies.xml Tue Jul 23 14:53:36 2013 +0200 +++ b/tool_dependencies.xml Sun Nov 01 10:25:52 2015 -0500 @@ -1,21 +1,21 @@ - + - + - + - + - + - + - + - \ No newline at end of file +